4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

C13H12Cl2N2O2S — CID 103233985

IUPAC4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(NCc1csc(C(=O)O)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O2S/c1-7(10-3-2-8(14)4-11(10)15)16-5-9-6-20-12(17-9)13(18)19/h2-4,6-7,16H,5H2,1H3,(H,18,19)
InChIKeyVPFROXWIGFWHTG-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.00
Rot. Bonds5

About 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103233985) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103233985
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(NCc1csc(C(=O)O)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O2S/c1-7(10-3-2-8(14)4-11(10)15)16-5-9-6-20-12(17-9)13(18)19/h2-4,6-7,16H,5H2,1H3,(H,18,19)
InChIKeyVPFROXWIGFWHTG-UHFFFAOYSA-N
XLogP4.00
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 9254406
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696610
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
1-(2,4-dichlorophenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 78918734
1-(2,4-dichlorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103776206
5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
CID 103233973

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103233985) is 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is CC(NCc1csc(C(=O)O)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is VPFROXWIGFWHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-7(10-3-2-8(14)4-11(10)15)16-5-9-6-20-12(17-9)13(18)19/h2-4,6-7,16H,5H2,1H3,(H,18,19).
What are the key properties of 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 331.22 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103233985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).